3-Acetyldihydrofuran-2(3H)-one

Introduction

CAS No. :	517-23-7	MDL No. :	MFCD00005394
Formula :	C6H8O3	Boiling Point :	No data available
Linear Structure Formula :	C4H6O2C2H2O	InChI Key :	OMQHDIHZSDEIFH-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	10601
Synonyms :		Chemical Name :	3-Acetyldihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.33
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	28.7 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	32.4 mg/ml ; 0.253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	26.5 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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